Structural and Theoretical Study of Salts of the [B9H14]− Ion: Isolation of Multiple Isomers and Implications for Energy Storage
Abstract
Boranes and boron hydrides are well known for their novel molecular structures and useful chemical reactivity, with [B9H14]− notable in particular for its ease of isolation, unusual structure, and tautomerization. We report an experimental and theoretical investigation of the structure of [B9H14]− and the energetics of some of its reactions. Salts of [B9H14]− with 1‐ethyl‐3‐methylimidazolium and N‐butyl‐N‐methylpyrrolidinium were characterized by single‐crystal X‐ray diffraction and demonstrate the stabilization of an isomer of [B9H14]− not previously observed in the solid state. Heats of formation and acid dissociation constants of [B9H14]− and closely related structures were calculated. The results suggest a mechanism for particularly energetic hypergolic ignition induced by protonation and suggest potential for reversible H2 storage. These results encourage further investigation of [B9H14]− as an energy‐storage medium in ionic systems.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 15, 2016
- Source ID
- 10.1002/cplu.201600270
Entities
People
- David A. Dixon
- Edward B. Garner Iii
- Luis Flores
- Parker D. McCrary
- Robin D. Rogers
- Steven P Kelley
Organizations
- Air Force Office of Scientific Research
- McGill University
- United States Department of Energy
- University of Alabama